6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid

C19H17Cl2N5O3 — CID 171343618

IUPAC6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid
SMILESO=C(O)c1cn2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2n1
InChIInChI=1S/C19H17Cl2N5O3/c20-13-2-1-12(9-14(13)21)10-18(27)25-7-5-24(6-8-25)17-4-3-16-22-15(19(28)29)11-26(16)23-17/h1-4,9,11H,5-8,10H2,(H,28,29)
InChIKeyFDPKYKYUXHHRQZ-UHFFFAOYSA-N
MW434.28 g/mol
LogP2.63
Rot. Bonds4

About 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid

6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid (PubChem CID 171343618) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid
PubChem CID171343618
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Name6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid
SMILESO=C(O)c1cn2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2n1
InChIInChI=1S/C19H17Cl2N5O3/c20-13-2-1-12(9-14(13)21)10-18(27)25-7-5-24(6-8-25)17-4-3-16-22-15(19(28)29)11-26(16)23-17/h1-4,9,11H,5-8,10H2,(H,28,29)
InChIKeyFDPKYKYUXHHRQZ-UHFFFAOYSA-N
XLogP2.63
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid?
The IUPAC name of 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid (CID 171343618) is 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid is O=C(O)c1cn2nc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2n1.
What is the InChIKey of 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid?
The InChIKey is FDPKYKYUXHHRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c20-13-2-1-12(9-14(13)21)10-18(27)25-7-5-24(6-8-25)17-4-3-16-22-15(19(28)29)11-26(16)23-17/h1-4,9,11H,5-8,10H2,(H,28,29).
What are the key properties of 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid?
6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid has a molecular weight of 434.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-dichlorophenyl)acetyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxylic acid is sourced from PubChem (CID 171343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).